5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide

C18H25N9OS — CID 74983244

IUPAC5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESCn1cc(-c2nc(C(=O)Nc3cnn(C)c3N3CCC[C@H](N)CC3)c(N)s2)cn1
InChIInChI=1S/C18H25N9OS/c1-25-10-11(8-21-25)17-24-14(15(20)29-17)16(28)23-13-9-22-26(2)18(13)27-6-3-4-12(19)5-7-27/h8-10,12H,3-7,19-20H2,1-2H3,(H,23,28)/t12-/m0/s1
InChIKeyZINGKDZFCJPRJS-LBPRGKRZSA-N
MW415.53 g/mol
LogP1.43
Rot. Bonds4

About 5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide

5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide (PubChem CID 74983244) has the molecular formula C18H25N9OS and a molecular weight of 415.53 g/mol. Its IUPAC name is 5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
PubChem CID74983244
Molecular FormulaC18H25N9OS
Molecular Weight415.53 g/mol
Exact Mass415.19
IUPAC Name5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESCn1cc(-c2nc(C(=O)Nc3cnn(C)c3N3CCC[C@H](N)CC3)c(N)s2)cn1
InChIInChI=1S/C18H25N9OS/c1-25-10-11(8-21-25)17-24-14(15(20)29-17)16(28)23-13-9-22-26(2)18(13)27-6-3-4-12(19)5-7-27/h8-10,12H,3-7,19-20H2,1-2H3,(H,23,28)/t12-/m0/s1
InChIKeyZINGKDZFCJPRJS-LBPRGKRZSA-N
XLogP1.43
TPSA132.91 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide (CID 74983244) is 5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide is Cn1cc(-c2nc(C(=O)Nc3cnn(C)c3N3CCC[C@H](N)CC3)c(N)s2)cn1.
What is the InChIKey of 5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is ZINGKDZFCJPRJS-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H25N9OS/c1-25-10-11(8-21-25)17-24-14(15(20)29-17)16(28)23-13-9-22-26(2)18(13)27-6-3-4-12(19)5-7-27/h8-10,12H,3-7,19-20H2,1-2H3,(H,23,28)/t12-/m0/s1.
What are the key properties of 5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?
5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 415.53 g/mol, XLogP of 1.43, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 74983244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).